#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/13/2211384.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211384
loop_
_publ_author_name
'Becker, Richard'
'Berger, Helmuth'
_publ_section_title
;
 Cu₂CoTeO₆
;
_journal_coeditor_code           FI2018
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i261
_journal_page_last               i262
_journal_paper_doi               10.1107/S1600536806049075
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Cu2 Co Te O6'
_chemical_formula_moiety         'Co Cu2 O6 Te'
_chemical_formula_sum            'Co Cu2 O6 Te'
_chemical_formula_weight         409.61
_chemical_name_common
;
Dicopper(II) cobalt(II) tellurium(VI) hexaoxide
;
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.5677(5)
_cell_length_b                   9.5677(5)
_cell_length_c                   9.5677(5)
_cell_measurement_reflns_used    280
_cell_measurement_temperature    292(3)
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      4.25
_cell_volume                     875.84(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(3)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Oxford Xcalibur CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.011
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7504
_diffrn_reflns_theta_full        33.18
_diffrn_reflns_theta_max         33.18
_diffrn_reflns_theta_min         4.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.867
_exptl_absorpt_correction_T_max  0.294
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Crysalis RED; Oxford Diffraction, 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480.0
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.873
_refine_ls_extinction_coef       0.00185(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.750
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.750
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0143
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0195P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                278
_reflns_number_total             280
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fi2018.cif
_cod_data_source_block           I
_cod_database_code               2211384
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y, -z+1/2, x'
'z, -x, -y+1/2'
'-y+1/2, z, -x'
'-z, -x+1/2, y'
'-z+1/2, x, -y'
'y, -z, -x+1/2'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1, x+1/2'
'z+1/2, -x+1/2, -y+1'
'-y+1, z+1/2, -x+1/2'
'-z+1/2, -x+1, y+1/2'
'-z+1, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y, z-1/2, -x'
'-z, x, y-1/2'
'y-1/2, -z, x'
'z, x-1/2, -y'
'z-1/2, -x, y'
'-y, z, x-1/2'
'x, y-1/2, -z'
'-x, y, z-1/2'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x+1/2, y'
'y, -z+1/2, x+1/2'
'z+1/2, x, -y+1/2'
'z, -x+1/2, y+1/2'
'-y+1/2, z+1/2, x'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Te Te1 0.0000 0.0000 0.0000 0.00533(14) Uani d S 1
Cu Cu1 -0.2500 -0.28177(7) 0.0000 0.00913(14) Uani d SP 0.667
Co Co1 -0.2500 -0.28177(7) 0.0000 0.00913(14) Uani d SP 0.333
O O1 0.12042(14) 0.14287(13) -0.07720(16) 0.0100(3) Uani d . 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Te1 0.00533(14) 0.00533(14) 0.00533(14) -0.00001(4) -0.00001(4) -0.00001(4)
Cu1 0.0074(2) 0.0076(3) 0.0125(2) 0.000 -0.00328(10) 0.000
Co1 0.0074(2) 0.0076(3) 0.0125(2) 0.000 -0.00328(10) 0.000
O1 0.0105(6) 0.0089(6) 0.0107(6) -0.0033(5) -0.0007(5) 0.0016(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Te1 O1 . 25 180.00(12)
O1 Te1 O1 . 2 94.44(6)
O1 Te1 O1 25 2 85.56(6)
O1 Te1 O1 . 26 85.56(6)
O1 Te1 O1 25 26 94.44(6)
O1 Te1 O1 2 26 180.00(5)
O1 Te1 O1 . 3 94.35(6)
O1 Te1 O1 25 3 85.65(6)
O1 Te1 O1 2 3 94.35(6)
O1 Te1 O1 26 3 85.65(6)
O1 Te1 O1 . 27 85.65(6)
O1 Te1 O1 25 27 94.35(6)
O1 Te1 O1 2 27 85.65(6)
O1 Te1 O1 26 27 94.35(6)
O1 Te1 O1 3 27 180.00(9)
O1 Cu1 O1 25 36 94.78(8)
O1 Cu1 O1 25 21_444 166.87(4)
O1 Cu1 O1 36 21_444 85.25(6)
O1 Cu1 O1 25 4_545 85.25(6)
O1 Cu1 O1 36 4_545 166.87(4)
O1 Cu1 O1 21_444 4_545 97.69(8)
O1 Cu1 O1 25 41_445 119.81(7)
O1 Cu1 O1 36 41_445 92.51(5)
O1 Cu1 O1 21_444 41_445 73.27(7)
O1 Cu1 O1 4_545 41_445 76.24(5)
O1 Cu1 O1 25 31 92.51(5)
O1 Cu1 O1 36 31 119.81(7)
O1 Cu1 O1 21_444 31 76.24(5)
O1 Cu1 O1 4_545 31 73.27(7)
O1 Cu1 O1 41_445 31 132.91(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Te1 O1 . 1.9332(13) yes
Te1 O1 25 1.9332(13) no
Te1 O1 2 1.9335(13) yes
Te1 O1 26 1.9335(13) no
Te1 O1 3 1.9339(13) yes
Te1 O1 27 1.9339(13) no
Cu1 O1 25 1.9608(15) yes
Cu1 O1 36 1.9608(15) no
Cu1 O1 21_444 2.0481(15) yes
Cu1 O1 4_545 2.0481(15) no
Cu1 O1 41_445 2.3400(15) yes
Cu1 O1 31 2.3400(15) no
